dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol

C35H84N2O — CID 167519402

IUPACdodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol
SMILESCC(C)O.CCC.CCCCCCCC.CCCCCCCCCCCC.CCCNCC(C)C.CCN
InChIInChI=1S/C12H26.C8H18.C7H17N.C3H8O.C3H8.C2H7N/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-8-6-4-2;1-4-5-8-6-7(2)3;1-3(2)4;1-3-2;1-2-3/h3-12H2,1-2H3;3-8H2,1-2H3;7-8H,4-6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;2-3H2,1H3
InChIKeyYVVHONZBXNALQL-UHFFFAOYSA-N
MW549.07 g/mol
LogP11.70
Rot. Bonds18

About dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol

dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol (PubChem CID 167519402) has the molecular formula C35H84N2O and a molecular weight of 549.07 g/mol. Its IUPAC name is dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol.

Molecular Properties

Compound Namedodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol
PubChem CID167519402
Molecular FormulaC35H84N2O
Molecular Weight549.07 g/mol
Exact Mass548.66
IUPAC Namedodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol
SMILESCC(C)O.CCC.CCCCCCCC.CCCCCCCCCCCC.CCCNCC(C)C.CCN
InChIInChI=1S/C12H26.C8H18.C7H17N.C3H8O.C3H8.C2H7N/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-8-6-4-2;1-4-5-8-6-7(2)3;1-3(2)4;1-3-2;1-2-3/h3-12H2,1-2H3;3-8H2,1-2H3;7-8H,4-6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;2-3H2,1H3
InChIKeyYVVHONZBXNALQL-UHFFFAOYSA-N
XLogP11.70
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol?
The IUPAC name of dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol (CID 167519402) is dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol.
What is the SMILES notation for dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol?
The canonical SMILES for dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol is CC(C)O.CCC.CCCCCCCC.CCCCCCCCCCCC.CCCNCC(C)C.CCN.
What is the InChIKey of dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol?
The InChIKey is YVVHONZBXNALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C8H18.C7H17N.C3H8O.C3H8.C2H7N/c1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-8-6-4-2;1-4-5-8-6-7(2)3;1-3(2)4;1-3-2;1-2-3/h3-12H2,1-2H3;3-8H2,1-2H3;7-8H,4-6H2,1-3H3;3-4H,1-2H3;3H2,1-2H3;2-3H2,1H3.
What are the key properties of dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol?
dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol has a molecular weight of 549.07 g/mol, XLogP of 11.70, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;ethanamine;2-methyl-N-propylpropan-1-amine;octane;propane;propan-2-ol is sourced from PubChem (CID 167519402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).